N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 549316
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H27N7O/c1-3-24-13(2)14(11-20-24)10-19-17(25)16-12-23(22-21-16)9-7-15-6-4-5-8-18-15/h11-12,15,18H,3-10H2,1-2H3,(H,19,25)
• InChIKey: OKKXRAXXHGJUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4384296
• LogD (pH = 7.4): -2.0212252
• Log P: 0.6134249
• 摩尔折射率: 119.7378 cm^3
• 极化性: 36.34504 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.24
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7